Designing Chemical Reaction Arrays Using Phactor and ChatGPT

IF 3.1 3区化学 Q2 CHEMISTRY, APPLIED

Organic Process Research & Development Pub Date : 2023-08-01 DOI:10.1021/acs.oprd.3c00186

Babak Mahjour, Jillian Hoffstadt and Tim Cernak*,

引用次数: 6

Abstract

High-throughput experimentation is a common practice in the optimization of chemical synthesis. Chemists design reaction arrays to optimize the yield of couplings between building blocks. Popular reactions used in pharmaceutical research include the amide coupling, Suzuki coupling, and Buchwald–Hartwig coupling. We show how the artificial intelligence (AI) language model ChatGPT can automatically formulate reaction arrays for these common reactions based on the literature corpus it was trained on. Critically, we showcase how ChatGPT results can be directly translated into inputs for the management software phactor, which enables automated execution and analysis of assays. This workflow is experimentally demonstrated, with modest to excellent yields of products obtained in each instance on the first attempt.

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利用Phactor和ChatGPT设计化学反应阵列

高通量实验是化学合成优化的常用方法。化学家设计反应阵列以优化构建单元之间的耦合产率。药物研究中常用的反应包括酰胺偶联、Suzuki偶联和Buchwald-Hartwig偶联。我们展示了人工智能(AI)语言模型ChatGPT如何基于它所训练的文献语料库自动制定这些常见反应的反应数组。重要的是，我们展示了ChatGPT结果如何直接转换为管理软件因素的输入，这使得自动执行和分析分析成为可能。该工作流程通过实验证明，在第一次尝试中，每个实例都获得了适度到优异的产品产量。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Organic Process Research & Development 化学-应用化学

CiteScore

6.90

自引率

14.70%

发文量

251

审稿时长

2 months

期刊介绍： The journal Organic Process Research & Development serves as a communication tool between industrial chemists and chemists working in universities and research institutes. As such, it reports original work from the broad field of industrial process chemistry but also presents academic results that are relevant, or potentially relevant, to industrial applications. Process chemistry is the science that enables the safe, environmentally benign and ultimately economical manufacturing of organic compounds that are required in larger amounts to help address the needs of society. Consequently, the Journal encompasses every aspect of organic chemistry, including all aspects of catalysis, synthetic methodology development and synthetic strategy exploration, but also includes aspects from analytical and solid-state chemistry and chemical engineering, such as work-up tools，process safety, or flow-chemistry. The goal of development and optimization of chemical reactions and processes is their transfer to a larger scale; original work describing such studies and the actual implementation on scale is highly relevant to the journal. However, studies on new developments from either industry, research institutes or academia that have not yet been demonstrated on scale, but where an industrial utility can be expected and where the study has addressed important prerequisites for a scale-up and has given confidence into the reliability and practicality of the chemistry, also serve the mission of OPR&D as a communication tool between the different contributors to the field.